4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine

C20H20F4N6O2S — CID 142530445

IUPAC4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine
SMILESC=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc(OC(F)(F)F)c3F)c(=O)c1n2C.CN
InChIInChI=1S/C19H15F4N5O2S.CH5N/c1-9(24)6-13-26-17-16(31-13)11-7-25-28(18(29)15(11)27(17)2)8-10-4-3-5-12(14(10)20)30-19(21,22)23;1-2/h3-5,7H,1,6,8,24H2,2H3;2H2,1H3
InChIKeyDKLZPZHBUGMXBQ-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.02
Rot. Bonds5

About 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine

4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine (PubChem CID 142530445) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine.

Molecular Properties

Compound Name4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine
PubChem CID142530445
Molecular FormulaC20H20F4N6O2S
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Name4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine
SMILESC=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc(OC(F)(F)F)c3F)c(=O)c1n2C.CN
InChIInChI=1S/C19H15F4N5O2S.CH5N/c1-9(24)6-13-26-17-16(31-13)11-7-25-28(18(29)15(11)27(17)2)8-10-4-3-5-12(14(10)20)30-19(21,22)23;1-2/h3-5,7H,1,6,8,24H2,2H3;2H2,1H3
InChIKeyDKLZPZHBUGMXBQ-UHFFFAOYSA-N
XLogP3.02
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine?
The IUPAC name of 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine (CID 142530445) is 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine.
What is the SMILES notation for 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine?
The canonical SMILES for 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine is C=C(N)Cc1nc2c(s1)c1cnn(Cc3cccc(OC(F)(F)F)c3F)c(=O)c1n2C.CN.
What is the InChIKey of 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine?
The InChIKey is DKLZPZHBUGMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2S.CH5N/c1-9(24)6-13-26-17-16(31-13)11-7-25-28(18(29)15(11)27(17)2)8-10-4-3-5-12(14(10)20)30-19(21,22)23;1-2/h3-5,7H,1,6,8,24H2,2H3;2H2,1H3.
What are the key properties of 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine?
4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine has a molecular weight of 484.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoprop-2-enyl)-10-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methanamine is sourced from PubChem (CID 142530445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).